N-[4-(3-fluorophenyl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 614178
• 分子式: C22H20FN3O2S
• 平均质量: 409.4765032
• 单一同位素质量: 409.12602612
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)ncsc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cscn1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H20FN3O2S/c23-18-5-1-3-16(11-18)15-6-8-19(9-7-15)25-21(27)17-4-2-10-26(12-17)22(28)20-13-29-14-24-20/h1,3,5-9,11,13-14,17H,2,4,10,12H2,(H,25,27)
• InChIKey: QOXQKMSZIFSCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7691283
• LogD (pH = 7.4): 3.7691286
• Log P: 3.7691286
• 摩尔折射率: 111.624 cm^3
• 极化性: 42.664032 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4